[4-Benzoyloxy-5-hydroxy-6-[[2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] benzoate
| Internal ID | a5595e4e-1a7e-4189-8127-30885159a03b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | [4-benzoyloxy-5-hydroxy-6-[[2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] benzoate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7 |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7 |
| InChI | InChI=1S/C35H40O16/c1-16-26(47-30(42)17-8-4-2-5-9-17)28(48-31(43)18-10-6-3-7-11-18)25(41)34(45-16)49-27-19-12-13-44-32(21(19)35(15-37)29(27)51-35)50-33-24(40)23(39)22(38)20(14-36)46-33/h2-13,16,19-29,32-34,36-41H,14-15H2,1H3 |
| InChI Key | NHLRRGBLZHJADR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H40O16 |
| Molecular Weight | 716.70 g/mol |
| Exact Mass | 716.23163518 g/mol |
| Topological Polar Surface Area (TPSA) | 233.00 Ų |
| XlogP | 0.20 |
| There are no found synonyms. |
![2D Structure of [4-Benzoyloxy-5-hydroxy-6-[[2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/5d49b010-8476-11ee-841e-3948648c291a.jpg "2D Structure of [4-Benzoyloxy-5-hydroxy-6-[[2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.56% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.86% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.25% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.13% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.82% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.43% | 96.09% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 89.55% | 94.23% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 88.27% | 87.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.64% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.62% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.10% | 94.73% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.37% | 94.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.17% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.45% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.25% | 96.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.17% | 96.61% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.70% | 83.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.36% | 97.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.32% | 94.08% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.99% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Gmelina arborea |
| PubChem | 73817277 |
| LOTUS | LTS0185127 |
| wikiData | Q105179458 |